Re: [Rdkit-discuss] origin of GetO3A?

2017-05-26 Thread Paolo Tosco
Dear Hannes, in that case they are computed on the fly. Passing them in is a way to same time if you invoke GetO3A multiple times with the same molecules, just different conformations. Cheers, p. On 05/26/17 15:53, Hannes Loeffler wrote: On Thu, 25 May 2017 10:25:36 +0100 Paolo Tosco

Re: [Rdkit-discuss] origin of GetO3A?

2017-05-26 Thread Hannes Loeffler
On Thu, 25 May 2017 10:25:36 +0100 Paolo Tosco wrote: > Dear Hannes, > > the Open3DALIGN algorithm is described here: > > /Journal of Computer-Aided Molecular Design/ *2011*, /25/, 777-783 > doi > > Cheers, > p. Many thanks.